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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:52:55 UTC
Update Date2023-02-21 17:28:35 UTC
HMDB IDHMDB0041216
Secondary Accession Numbers
  • HMDB41216
Metabolite Identification
Common Name2,6-Dimethyl-7-octene-2,6-diol
Description2,6-Dimethyl-7-octene-2,6-diol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 2,6-Dimethyl-7-octene-2,6-diol has been detected, but not quantified in, alcoholic beverages and fruits. This could make 2,6-dimethyl-7-octene-2,6-diol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,6-Dimethyl-7-octene-2,6-diol.
Structure
Data?1677000515
Synonyms
ValueSource
3,7-Dimethyl-1-octene-3,7-diolHMDB
Chemical FormulaC10H20O2
Average Molecular Weight172.268
Monoisotopic Molecular Weight172.146329884
IUPAC Name2,6-dimethyloct-7-ene-2,6-diol
Traditional Name2,6-dimethyloct-7-ene-2,6-diol
CAS Registry NumberNot Available
SMILES
CC(C)(O)CCCC(C)(O)C=C
InChI Identifier
InChI=1S/C10H20O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5,11-12H,1,6-8H2,2-4H3
InChI KeySRPFYGUVQUDURC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point51 - 52 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.28 g/LALOGPS
logP1.65ALOGPS
logP1.58ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)18.34ChemAxon
pKa (Strongest Basic)-0.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.19 m³·mol⁻¹ChemAxon
Polarizability20.6 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.30731661259
DarkChem[M-H]-137.86231661259
DeepCCS[M+H]+143.25130932474
DeepCCS[M-H]-139.42430932474
DeepCCS[M-2H]-176.98930932474
DeepCCS[M+Na]+152.52730932474
AllCCS[M+H]+143.332859911
AllCCS[M+H-H2O]+139.432859911
AllCCS[M+NH4]+146.932859911
AllCCS[M+Na]+148.032859911
AllCCS[M-H]-143.232859911
AllCCS[M+Na-2H]-145.132859911
AllCCS[M+HCOO]-147.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,6-Dimethyl-7-octene-2,6-diolCC(C)(O)CCCC(C)(O)C=C1950.5Standard polar33892256
2,6-Dimethyl-7-octene-2,6-diolCC(C)(O)CCCC(C)(O)C=C1193.6Standard non polar33892256
2,6-Dimethyl-7-octene-2,6-diolCC(C)(O)CCCC(C)(O)C=C1233.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,6-Dimethyl-7-octene-2,6-diol,1TMS,isomer #1C=CC(C)(O)CCCC(C)(C)O[Si](C)(C)C1352.6Semi standard non polar33892256
2,6-Dimethyl-7-octene-2,6-diol,1TMS,isomer #2C=CC(C)(CCCC(C)(C)O)O[Si](C)(C)C1353.4Semi standard non polar33892256
2,6-Dimethyl-7-octene-2,6-diol,2TMS,isomer #1C=CC(C)(CCCC(C)(C)O[Si](C)(C)C)O[Si](C)(C)C1434.5Semi standard non polar33892256
2,6-Dimethyl-7-octene-2,6-diol,1TBDMS,isomer #1C=CC(C)(O)CCCC(C)(C)O[Si](C)(C)C(C)(C)C1580.8Semi standard non polar33892256
2,6-Dimethyl-7-octene-2,6-diol,1TBDMS,isomer #2C=CC(C)(CCCC(C)(C)O)O[Si](C)(C)C(C)(C)C1600.6Semi standard non polar33892256
2,6-Dimethyl-7-octene-2,6-diol,2TBDMS,isomer #1C=CC(C)(CCCC(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1907.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fr-9200000000-7a23b22c6f0096149ec22017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol GC-MS (2 TMS) - 70eV, Positivesplash10-0fhl-6922000000-d9f01a6597bb6eda9ff72017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol 10V, Positive-QTOFsplash10-0a4r-1900000000-ef10878f4b96fb95ddb62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol 20V, Positive-QTOFsplash10-052r-6900000000-7e7b114a6993a2e2db082016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol 40V, Positive-QTOFsplash10-00m0-9200000000-4df74a95b6d251bd07892016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol 10V, Negative-QTOFsplash10-00di-0900000000-d7d15630d9d2e30349892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol 20V, Negative-QTOFsplash10-0fk9-1900000000-66ae383cbf96bab87f6d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol 40V, Negative-QTOFsplash10-0l0i-8900000000-af3311662bfd2f613fc42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol 10V, Positive-QTOFsplash10-0a7i-6900000000-5478c98f4b7b6878e6dc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol 20V, Positive-QTOFsplash10-001j-9100000000-f287777ac4850ac4dd0e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol 40V, Positive-QTOFsplash10-001m-9000000000-6a02453bf7d2c24d7da12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol 10V, Negative-QTOFsplash10-00di-0900000000-32a821d6dcec9c6d8f8f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol 20V, Negative-QTOFsplash10-0uk9-1900000000-f57c9bb70e48c699eaea2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,6-diol 40V, Negative-QTOFsplash10-0udi-9000000000-e4e55ef36bed4534d1992021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021115
KNApSAcK IDNot Available
Chemspider ID107267
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound120154
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .